REMARK Name = BDB065179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.238 -2.416 -0.879 0.00 0.00 +0.115 A ATOM 2 N LIG 1 -2.898 -1.116 -0.507 0.00 0.00 -0.241 N ATOM 3 C LIG 1 -3.829 -0.165 -0.020 0.00 0.00 +0.421 C ATOM 4 O LIG 1 -4.951 -0.499 0.326 0.00 0.00 -0.223 OA ATOM 5 C LIG 1 -1.509 -0.977 -0.667 0.00 0.00 +0.065 A ATOM 6 C LIG 1 -1.000 -2.202 -1.108 0.00 0.00 +0.019 A ATOM 7 C LIG 1 0.373 -2.328 -1.334 0.00 0.00 +0.123 A ATOM 8 N LIG 1 1.211 -1.288 -1.117 0.00 0.00 -0.239 NA ATOM 9 C LIG 1 0.731 -0.105 -0.694 0.00 0.00 +0.125 A ATOM 10 C LIG 1 -0.629 0.095 -0.442 0.00 0.00 +0.070 A ATOM 11 C LIG 1 -2.089 -3.091 -1.237 0.00 0.00 +0.043 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -6.417 -4.211 -0.041 0.00 0.00 +0.132 C ATOM 13 N LIG 1 -5.021 -3.812 -0.003 0.00 0.00 -0.302 N ATOM 14 C LIG 1 -4.596 -2.904 -0.978 0.00 0.00 +0.263 C ATOM 15 O LIG 1 -5.311 -2.552 -1.912 0.00 0.00 -0.268 OA ATOM 16 C LIG 1 -4.349 -3.981 1.276 0.00 0.00 +0.132 C ENDBRANCH 1 14 BRANCH 9 17 ATOM 17 N LIG 1 1.595 0.991 -0.456 0.00 0.00 -0.298 N ATOM 18 H LIG 1 1.211 1.829 -0.886 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 3.012 1.028 -0.490 0.00 0.00 +0.051 A ATOM 20 C LIG 1 3.681 2.233 -0.786 0.00 0.00 +0.063 A ATOM 21 CL LIG 1 2.783 3.657 -1.197 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 5.077 2.318 -0.768 0.00 0.00 +0.032 A ATOM 23 C LIG 1 5.843 1.201 -0.425 0.00 0.00 +0.001 A ATOM 24 C LIG 1 5.193 0.004 -0.112 0.00 0.00 +0.012 A ATOM 25 C LIG 1 3.795 -0.075 -0.131 0.00 0.00 +0.025 A BRANCH 23 26 ATOM 26 C LIG 1 7.297 1.291 -0.407 0.00 0.00 +0.068 A ATOM 27 N LIG 1 8.110 1.056 0.680 0.00 0.00 -0.333 N ATOM 28 C LIG 1 7.700 0.713 2.020 0.00 0.00 +0.150 C ATOM 29 C LIG 1 9.405 1.255 0.290 0.00 0.00 +0.199 A ATOM 30 N LIG 1 9.481 1.616 -0.969 0.00 0.00 -0.243 NA ATOM 31 C LIG 1 8.184 1.648 -1.409 0.00 0.00 +0.138 A ENDBRANCH 23 26 ENDBRANCH 17 19 ENDBRANCH 9 17 BRANCH 3 32 ATOM 32 O LIG 1 -3.287 1.074 0.012 0.00 0.00 -0.442 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.074 2.206 0.463 0.00 0.00 +0.107 C ATOM 34 C LIG 1 -5.286 2.438 -0.445 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -4.480 2.050 1.932 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -3.130 3.412 0.340 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 3 32 TORSDOF 6